Efficient quantum mechanical calculation of solvation free energies based on density functional theory, numerical atomic orbitals and Poisson-Boltzmann equation

Chemical Physics Letters

Volumn 442, Issue 4-6, 2007, Pages 464-467

  Wang, Mingliang ^a   Wong, Chung F ^b   Liu, Jianhong ^a   Zhang, Peixin ^a  

^a SHENZHEN UNIVERSITY   (China)

^b UNIVERSITY OF MISSOURI ST LOUIS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOLTZMANN EQUATION; COMPUTER AIDED DESIGN; DENSITY FUNCTIONAL THEORY; QUANTUM THEORY; SOLVATION;

ATOMIC ORBITALS; COMPUTER AIDED DRUG DESIGN; CORRELATION COEFFICIENT; NEUTRAL MOLECULES;

FREE ENERGY;

EID: 84962459651     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.05.092     Document Type: Article

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